2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide

C26H30ClFN2O3 — CID 154935497

IUPAC2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@H]2CC[C@@H](c3ccc(Cl)c(F)c3)N([C@H](C)C3CC3)C2=O)ccc1C
InChIInChI=1S/C26H30ClFN2O3/c1-15-4-9-20(14-24(15)33-3)29-25(31)13-19-8-11-23(18-7-10-21(27)22(28)12-18)30(26(19)32)16(2)17-5-6-17/h4,7,9-10,12,14,16-17,19,23H,5-6,8,11,13H2,1-3H3,(H,29,31)/t16-,19-,23+/m1/s1
InChIKeySXHJJDWKRWTECG-HFXUHXBXSA-N
MW472.99 g/mol
LogP5.90
Rot. Bonds7

About 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide

2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide (PubChem CID 154935497) has the molecular formula C26H30ClFN2O3 and a molecular weight of 472.99 g/mol. Its IUPAC name is 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide
PubChem CID154935497
Molecular FormulaC26H30ClFN2O3
Molecular Weight472.99 g/mol
Exact Mass472.19
IUPAC Name2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@H]2CC[C@@H](c3ccc(Cl)c(F)c3)N([C@H](C)C3CC3)C2=O)ccc1C
InChIInChI=1S/C26H30ClFN2O3/c1-15-4-9-20(14-24(15)33-3)29-25(31)13-19-8-11-23(18-7-10-21(27)22(28)12-18)30(26(19)32)16(2)17-5-6-17/h4,7,9-10,12,14,16-17,19,23H,5-6,8,11,13H2,1-3H3,(H,29,31)/t16-,19-,23+/m1/s1
InChIKeySXHJJDWKRWTECG-HFXUHXBXSA-N
XLogP5.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[(3R,5R)-1-[(1R)-1-cyclopropylethyl]-3-ethyl-6-(3-fluoro-4-methylphenyl)-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid
CID 167510544
2-(cyclopropylmethylamino)-N-(3-fluoro-4-methoxyphenyl)acetamide;hydrochloride
CID 119705687
2-chloroacetyl chloride;2-chloro-N-(4-chloro-3-methoxyphenyl)acetamide
CID 143179500
2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 73340812
N-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
CID 60776246
N-(4-chloro-3-methoxyphenyl)-2-[[(1R)-1-(3-ethyl-1,2-oxazol-5-yl)ethyl]amino]acetamide
CID 95130994
N-(3-chloro-4-methylphenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909629
2-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)acetamide
CID 114839640
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 108993256
methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate
CID 123429337
N-(3-chloro-4-methoxyphenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60514235
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide?
The IUPAC name of 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide (CID 154935497) is 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide is COc1cc(NC(=O)C[C@H]2CC[C@@H](c3ccc(Cl)c(F)c3)N([C@H](C)C3CC3)C2=O)ccc1C.
What is the InChIKey of 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide?
The InChIKey is SXHJJDWKRWTECG-HFXUHXBXSA-N. The full InChI is InChI=1S/C26H30ClFN2O3/c1-15-4-9-20(14-24(15)33-3)29-25(31)13-19-8-11-23(18-7-10-21(27)22(28)12-18)30(26(19)32)16(2)17-5-6-17/h4,7,9-10,12,14,16-17,19,23H,5-6,8,11,13H2,1-3H3,(H,29,31)/t16-,19-,23+/m1/s1.
What are the key properties of 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide?
2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide has a molecular weight of 472.99 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-(4-chloro-3-fluorophenyl)-1-[(1R)-1-cyclopropylethyl]-2-oxopiperidin-3-yl]-N-(3-methoxy-4-methylphenyl)acetamide is sourced from PubChem (CID 154935497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).